piperophos_CONF1767_octanol

Title:	piperophos_CONF1767_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366827
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1767_octanol
S	-0.435203	1.650410	0.665729
S	1.927254	1.435221	-1.796597
P	1.311040	0.797910	-0.088797
O	-1.527108	-0.170530	-2.285712
O	2.273039	1.024566	1.169125
O	1.014662	-0.769858	0.018048
N	-2.739328	-0.452688	-0.398605
C	-3.401671	0.070133	0.798956
C	-3.046492	-0.796050	2.007986
C	-3.305671	-2.277170	1.765305
C	-2.609688	-2.729856	0.489463
C	-3.007743	-1.856008	-0.690283
C	-4.904537	0.203625	0.577635
C	-1.951509	0.262610	-1.219732
C	-1.523237	1.657436	-0.796737
C	3.101504	2.188821	1.350406
C	2.080709	-1.724026	-0.205682
C	4.525614	1.765121	1.628384
C	1.494815	-3.018311	-0.716940
C	5.198765	1.049494	0.468013
C	0.927865	-2.926545	-2.123905
H	-3.025165	1.070470	0.996742
H	-1.987252	-0.648154	2.238425
H	-3.609858	-0.438880	2.873226
H	-2.952933	-2.858677	2.619875
H	-4.380120	-2.468312	1.685290
H	-2.855672	-3.768738	0.258598
H	-1.523710	-2.680433	0.618588
H	-4.070347	-1.987701	-0.915751
H	-2.460190	-2.144192	-1.582768
H	-5.361809	0.686390	1.442187
H	-5.404246	-0.754717	0.436383
H	-5.112562	0.822559	-0.296358
H	-2.358854	2.309137	-0.538558
H	-0.993574	2.121932	-1.626993
H	2.688370	2.748260	2.191661
H	3.055939	2.828785	0.464882
H	2.800517	-1.322656	-0.925351
H	2.596676	-1.878706	0.743763
H	4.554352	1.144366	2.527869
H	5.079126	2.676426	1.871198
H	0.736363	-3.376747	-0.015509
H	2.301695	-3.755623	-0.692245
H	5.209753	1.668789	-0.430165
H	6.233600	0.808188	0.713760
H	4.700022	0.112498	0.217942
H	0.502497	-3.881846	-2.433186
H	1.704263	-2.663388	-2.844604
H	0.139568	-2.178947	-2.202092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.084570
S1	C15	1.822820
S2	P3	1.924179
P3	O5	1.599745
P3	O6	1.599110
O4	C14	1.226393
O5	C16	1.440384
O6	C17	1.448084
N7	C14	1.344083
N7	C8	1.464989
N7	C12	1.458228
C8	H22	1.086991
C8	C13	1.524929
C8	C9	1.529110
C9	H23	1.094059
C9	C10	1.523084
C9	H24	1.092516
C10	H26	1.094248
C10	H25	1.092183
C10	C11	1.522199
C11	H28	1.094744
C11	H27	1.092283
C11	C12	1.521137
C12	H29	1.094215
C12	H30	1.085999
C13	H33	1.090971
C13	H31	1.090692
C13	H32	1.089991
C14	C15	1.519171
C15	H35	1.088864
C15	H34	1.090700
C16	C18	1.511583
C16	H36	1.091495
C16	H37	1.093519
C17	H39	1.091601
C17	C19	1.509911
C17	H38	1.094141
C18	H41	1.093531
C18	H40	1.093268
C18	C20	1.520433
C19	H43	1.093295
C19	C21	1.519672
C19	H42	1.093495
C20	H44	1.091041
C20	H45	1.090644
C20	H46	1.090524
C21	H49	1.089233
C21	H47	1.090501
C21	H48	1.091537

Solvation input


CPCM Dielectric	-0.03129623Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78724969	Eh
Nuclear Repulsion	2478.80980855	Eh
Electronic Energy	-4447.59705825	Eh
One Electron Energy	-7638.20199063	Eh
Two Electron Energy	3190.60493239	Eh
Potential Energy	-3931.56090647	Eh
Kinetic Energy	1962.77365677	Eh
Virial Ratio	2.00306382
Dispersion correction	-0.029023508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56828	3.78584	-0.78244
y	-17.73017	17.40439	-0.32578
z	8.08650	-5.38621	2.70029
μ [Debye]			7.19374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78724969	Eh
Final Single Point Energy	-1968.8162732
CPCM Dielectric	-0.03129623	Eh
Nuclear Repulsion	2478.80980855	Eh
Dispersion correction	-0.029023508	Eh

Report data

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